3-oxo-2,3-dihydro-1H-indene-5-sulfonyl chloride

• ChemBase ID: 50675
• Molecular Formular: C9H7ClO3S
• Molecular Mass: 230.66808
• Monoisotopic Mass: 229.98044276
• SMILES: S(=O)(=O)(c1cc2C(=O)CCc2cc1)Cl
• Canonical SMILES: O=C1CCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO3S/c10-14(12,13)7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5H,2,4H2
• InChIKey: LRHGGWRIMQOJLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3-dihydro-1H-indene-5-sulfonyl chloride
• IUPAC Traditional name: 3-oxo-1,2-dihydroindene-5-sulfonyl chloride
• Synonyms: 3-Oxo-5-indanesulfonoyl chloride

Database IDs

• MDL Number: MFCD09949116
• PubChem SID: 162055438
• PubChem CID: 22119022

CALCULATED PROPERTIES

• Acid pKa: 15.3783455
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7828591
• LogD (pH = 7.4): 1.782859
• Log P: 1.7828591
• Molar Refractivity: 53.9199 cm^3
• Polarizability: 21.285357 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%